(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

C23H30N3O3S+ — CID 11897491

IUPAC(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@@]2([NH2+][C@@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C23H29N3O3S/c1-4-6-13-26-20(27)18-16(11-14-30-3)24-23(19(18)21(26)28)15-9-7-8-10-17(15)25(12-5-2)22(23)29/h5,7-10,16,18-19,24H,2,4,6,11-14H2,1,3H3/p+1/t16-,18-,19-,23+/m0/s1
InChIKeyNCNIDYUNYSXZSI-YRAONVGVSA-O
MW428.58 g/mol
LogP1.51
Rot. Bonds8

About (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (PubChem CID 11897491) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
PubChem CID11897491
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@@]2([NH2+][C@@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C23H29N3O3S/c1-4-6-13-26-20(27)18-16(11-14-30-3)24-23(19(18)21(26)28)15-9-7-8-10-17(15)25(12-5-2)22(23)29/h5,7-10,16,18-19,24H,2,4,6,11-14H2,1,3H3/p+1/t16-,18-,19-,23+/m0/s1
InChIKeyNCNIDYUNYSXZSI-YRAONVGVSA-O
XLogP1.51
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (CID 11897491) is (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is C=CCN1C(=O)[C@@]2([NH2+][C@@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21.
What is the InChIKey of (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The InChIKey is NCNIDYUNYSXZSI-YRAONVGVSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-4-6-13-26-20(27)18-16(11-14-30-3)24-23(19(18)21(26)28)15-9-7-8-10-17(15)25(12-5-2)22(23)29/h5,7-10,16,18-19,24H,2,4,6,11-14H2,1,3H3/p+1/t16-,18-,19-,23+/m0/s1.
What are the key properties of (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione has a molecular weight of 428.58 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 11897491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).